# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f1a54f33-a1de-426a-ae1f-0c6bde43a0a6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for KMgSb / P4/nmm (129) / materials id 7089](https://mdr.nims.go.jp/datasets/cbbf08b0-d5aa-4e40-a483-841a5482fb06) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.802409410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.802409410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.188375470000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648972914004139 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351027085995860 ] mass: 39.098300 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.201800585433462 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.798199414566538 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.208228810712746, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.208228810712746, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122124346112819 ] # c*unit_cell: lattice: - [ 4.802409410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.802409410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.188375470000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648972914004139 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351027085995860 ] mass: 39.098300 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.201800585433462 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.798199414566538 ] mass: 121.760000 reduced_to: 6supercell: lattice: - [ 14.407228230000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.407228230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.376750940000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: K # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.324486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.824486457002070 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.175513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: K # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.675513542997930 ] mass: 39.098300 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.100900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.600900292716731 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.399099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.899099707283269 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.899099707283269 ] mass: 121.760000 reduced_to: 91nac: born_effective_charge: - # 1 (Mg) - [ 2.143586266666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.143586266666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453333670000000 ] - # 2 (Mg) - [ 2.143586266666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.143586266666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453333670000000 ] - # 3 (K) - [ 1.254696706666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254696706666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.417846450000000 ] - # 4 (K) - [ 1.254696706666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254696706666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.417846450000000 ] - # 5 (Sb) - [ -3.398282973333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.398282973333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.871180119999999 ] - # 6 (Sb) - [ -3.398282973333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.398282973333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.871180119999999 ] dielectric_constant: - [ 11.375509689999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.375509689999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.630719749999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 4.80240941 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 3 pair_distance: 4.80240941 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 4 pair_distance: 4.80240941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 5 pair_distance: 6.79163252 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 6 pair_distance: 6.79163252 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 10 pair_distance: 8.18837547 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 11 pair_distance: 9.49276719 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 12 pair_distance: 9.49276719 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 13 pair_distance: 9.49276719 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 14 pair_distance: 10.63840990 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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